Design of engineered nanoparticles for biomedical applications by computational modeling

Engineered nanoparticles exhibit superior physicochemical, antibacterial, optical, and sensing properties compared to their bulk counterparts, rendering them attractive for biomedical applications. However, given that nanoparticle properties are sensitive to their nanostructural characteristics and their chemical stability is largely affected by physiological conditions, nanoparticle behavior can be unpredictable in vivo, requiring careful surface modification to ensure biocompatibility, prevent rapid aggregation, and maintain functionality under biological environments. Therefore, understanding the mechanisms of nanoparticle formation and macroscopic behavior in physiological media is essential for the development of structure-property relationships and, their rational design for biomedical applications. Computational simulations provide insight into nanoscale phenomena and nanoparticle dynamics, expediting material discovery and innovation. This review provides an overview of the process design and characterization of metallic and metal oxide nanoparticles with an emphasis on atomistic and mesoscale simulations for their application in bionanomedicine.